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LOPAC-ZINC02385763

 MMsINC code: MMs02125638
Type: Neutral
Formula: C10H16N2O4
SMILES:   o1nc(O)c(CC(N)C(O)=O)c1C(C)(C)C
InChI:   InChI=1/C10H16N2O4/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.248 g/mol  logS: -0.62147  SlogP: 0.63207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19198  Sterimol/B1: 2.49058  Sterimol/B2: 3.38643  Sterimol/B3: 4.33537
  Sterimol/B4: 6.37458  Sterimol/L: 11.1037 
 
 Surface and Volume Properties
  Accessible surface: 412.794  Positive charged surface: 259.714  Negative charged surface: 153.08  Volume: 209.375
  Hydrophobic surface: 151.169  Hydrophilic surface: 261.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02125639
LOPAC-ZINC02385763